Final Magnetic Moment3.023 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.110 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl3CoCl5 + CoCl2 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | -0.009 | 164.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.001 | 169.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.002 | 176.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.003 | 296.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.004 | 169.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.005 | 296.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.005 | 246.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.005 | 213.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.006 | 287.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.006 | 126.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.007 | 169.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.008 | 123.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.012 | 123.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.012 | 296.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.012 | 328.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.012 | 123.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.012 | 235.7 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.013 | 296.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.014 | 296.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.016 | 169.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.016 | 169.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 0.018 | 248.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.019 | 338.3 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.023 | 287.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.028 | 205.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.029 | 169.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.034 | 169.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.034 | 338.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.036 | 213.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.038 | 123.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.042 | 169.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.044 | 213.2 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.046 | 284.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.046 | 296.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.051 | 328.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.054 | 126.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.054 | 126.9 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.056 | 176.8 |
WS2 (mp-224) | <1 1 0> | <1 0 1> | 0.057 | 235.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.061 | 296.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.064 | 213.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.064 | 235.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.064 | 71.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.066 | 211.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.067 | 296.0 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.070 | 169.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.076 | 287.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.077 | 328.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.077 | 235.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.081 | 284.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 15 | 8 | 0 | 0 | 0 |
15 | 30 | 8 | 0 | 0 | 0 |
8 | 8 | 52 | 0 | 0 | 0 |
0 | 0 | 0 | -1 | 0 | 0 |
0 | 0 | 0 | 0 | -1 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
45.5 | -21.7 | -3.7 | 0 | 0 | 0 |
-21.7 | 45.5 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 20.5 | 0 | 0 | 0 |
0 | 0 | 0 | -1158.2 | 0 | 0 |
0 | 0 | 0 | 0 | -1158.2 | 0 |
0 | 0 | 0 | 0 | 0 | 134.3 |
Shear Modulus GV6 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR-3 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy-17.93 |
Poisson's Ratio0.45 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Co Cl |
Final Energy/Atom-3.7564 eV |
Corrected Energy-41.2483 eV
Uncorrected energy = -37.5643 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -41.2483 eV
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)